pyscfad.scf.ghf.GHF.init_guess_by_minao#

GHF.init_guess_by_minao(mol=None)[source]#

Generate initial guess density matrix based on ANO basis, then project the density matrix to the basis set defined by mol

Returns:: Density matrix, 2D ndarray

Examples:

>>> from pyscf import gto, scf
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1')
>>> scf.hf.init_guess_by_minao(mol)
array([[ 0.94758917,  0.09227308],
       [ 0.09227308,  0.94758917]])